Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors

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• 作者：N.J. van der Kaap ; ^{n.j.van.der.kaap@rug.nl" class="auth_mail" title="E-mail the corresponding author} ; L.J.A. Koster
• 关键词：Kinetic Monte Carlo ; Organic semiconductors ; Charge transport ; GPGPU
• 刊名：Journal of Computational Physics
• 出版年：2016
• 出版时间：15 February 2016
• 年：2016
• 卷：307
• 期：Complete
• 页码：321-332
• 全文大小：1471 K

文摘

A parallel, lattice based Kinetic Monte Carlo simulation is developed that runs on a GPGPU board and includes Coulomb like particle–particle interactions. The performance of this computationally expensive problem is improved by modifying the interaction potential due to nearby particle moves, instead of fully recalculating it. This modification is achieved by adding dipole correction terms that represent the particle move. Exact evaluation of these terms is guaranteed by representing all interactions as 32-bit floating numbers, where only the integers between data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0021999115008153&_mathId=si1.gif&_user=111111111&_pii=S0021999115008153&_rdoc=1&_issn=00219991&md5=07402d315d931fcdb479608e7a56149c" title="Click to view the MathML source">−2²²$-2^{22}$ and 2²² are used. We validate our method by modelling the charge transport in disordered organic semiconductors, including Coulomb interactions between charges. Performance is mainly governed by the particle density in the simulation volume, and improves for increasing densities. Our method allows calculations on large volumes including particle–particle interactions, which is important in the field of organic semiconductors.